3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C20H25ClN6O4S — CID 162372209

IUPAC3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H25ClN6O4S/c1-2-31-18(30)13-12-25-19(26-15-7-4-3-6-14(15)21)27-17(13)22-9-5-10-23-20(32)24-11-8-16(28)29/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27)
InChIKeyAGAHUDRTROMWDA-UHFFFAOYSA-N
MW480.98 g/mol
LogP2.79
Rot. Bonds12

About 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372209) has the molecular formula C20H25ClN6O4S and a molecular weight of 480.98 g/mol. Its IUPAC name is 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372209
Molecular FormulaC20H25ClN6O4S
Molecular Weight480.98 g/mol
Exact Mass480.13
IUPAC Name3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESCCOC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIInChI=1S/C20H25ClN6O4S/c1-2-31-18(30)13-12-25-19(26-15-7-4-3-6-14(15)21)27-17(13)22-9-5-10-23-20(32)24-11-8-16(28)29/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27)
InChIKeyAGAHUDRTROMWDA-UHFFFAOYSA-N
XLogP2.79
TPSA137.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(2-chloroanilino)-2-(trifluoromethyl)-5-pyrimidinecarboxylate
CID 2745445
Ethyl 4-amino-2-[(2-{[3-chloro-4-(4-morpholinyl)phenyl]amino}-2-oxoethyl)thio]-5-pyrimidinecarboxylate
CID 2237443
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylethyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164613845
SIRT5 inhibitor 6
CID 164628158
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[(2-Anilino-5-ethoxycarbonylpyrimidin-4-yl)amino]propylcarbamothioylamino]propanoic acid
CID 162372205
3-[3-[[2-(2-Chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372207
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210
3-[3-[[5-(Benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372216
Ethyl 4-(4-chloroanilino)-6-(propan-2-ylamino)pyrimidine-5-carboxylate
CID 44429351
3-[3-[[2-(4-Bromoanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172439347
3-[3-[[2-(2-chloroanilino)-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172442092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372209) is 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is CCOC(=O)c1cnc(Nc2ccccc2Cl)nc1NCCCNC(=S)NCCC(=O)O.
What is the InChIKey of 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is AGAHUDRTROMWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN6O4S/c1-2-31-18(30)13-12-25-19(26-15-7-4-3-6-14(15)21)27-17(13)22-9-5-10-23-20(32)24-11-8-16(28)29/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,28,29)(H2,23,24,32)(H2,22,25,26,27).
What are the key properties of 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 480.98 g/mol, XLogP of 2.79, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(2-chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).